(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C18H14Cl2N2O3 — CID 126137936

IUPAC(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1c(Cl)cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-2-24-17-13(19)5-9(6-14(17)20)16-11-4-3-10(23)7-15(11)25-18(22)12(16)8-21/h3-7,16,23H,2,22H2,1H3/t16-/m1/s1
InChIKeyYNNAXWKHXNKGEO-MRXNPFEDSA-N
MW377.23 g/mol
LogP4.32
Rot. Bonds3

About (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126137936) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126137936
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1c(Cl)cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-2-24-17-13(19)5-9(6-14(17)20)16-11-4-3-10(23)7-15(11)25-18(22)12(16)8-21/h3-7,16,23H,2,22H2,1H3/t16-/m1/s1
InChIKeyYNNAXWKHXNKGEO-MRXNPFEDSA-N
XLogP4.32
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144481
(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143250
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138721
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126130624
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126141772

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 126137936) is (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl.
What is the InChIKey of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is YNNAXWKHXNKGEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-2-24-17-13(19)5-9(6-14(17)20)16-11-4-3-10(23)7-15(11)25-18(22)12(16)8-21/h3-7,16,23H,2,22H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 377.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126137936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).